Drug assignment data sets

The drug assignment data set indicates which patient got which drug. It might look something like this ... 

Takaoka, Y., Endo, Y., Yamanobe, S., Kakinuma, H., Okubo, T., Shimazaki, Y., Ota, T., Sumiya, S., Yoshikawa, K. Development of a method for evaluating drug-likeness and ease of synthesis using a data set in which compounds are assigned scores based on chemists intuition. J. Chem. Inf. Comput. Sci. 2003, 43,1259-1275. 

Assignment of a specific model structure to a real data set should, among other things, take into account the identifiability problem. Simply stated, the identifiability problem occurs when more than one model structure and associated parameter sets are able to describe the actual data, typically drug plasma concentration-time data. In other words, how unique is the parameter set, and what... 

To select a subset of diverse compounds each molecule of the data set is assigned to the cell that matches the set of binned descriptors of the molecule a structurally diverse subset is then obtained by selecting, for instance, one molecule from each of the cells to obtain the maximal coverage of the chemical space. On the contrary, in lead discovery, all the compounds falling in the same cell as a reference active compound are selected for further evaluation as candidates to be potential drugs. 

T, Sumiya S, Yoshikawa K Development of a Method for Evaluating Drug-Likeness and Ease of Synthesis Using a Data Set in Which Gompounds Are Assigned Scores Based on Ghemists Intuition. 2003,... 

Clearly, high-resolution mass spectrometric data dramatically simplifies the problem of product ion assignment. The routine, automatic translation of product ion data into a maximally constrained oxidation (i.e., the substructure identified as containing the site of oxidation is the smallest possible set of atoms consistent with the observed product ions) remains an open problem at the moment, at least in the sense that no robust, generic, open-source, or commercially available solution exists. A small number of publications have presented proof-of-concept or company-internal approaches to the localization problem, either with or without high-resolution data as input. In the simplest situations, either (a) the product ion spectrum of the metabolite is identical to that of the parent drug, in which case the biotransformation is likely to be on the smallest possible neutral which is lost, or (b) the product ion spectrum of the metabolite is identical to that of the parent compound, with the exception of one, attributable, low m/z product ion shifted by the mass of... 

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